(3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid

C33H39ClN2O6 — CID 156622486

About (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid

(3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid (PubChem CID 156622486) has the molecular formula C33H39ClN2O6 and a molecular weight of 595.14 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid
• PubChem CID: 156622486
• Molecular Formula: C33H39ClN2O6
• Molecular Weight: 595.14 g/mol
• Exact Mass: 594.25
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid
• SMILES: CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O
• InChI: InChI=1S/C33H39ClN2O6/c1-35-14-3-2-6-28(37)25-10-7-22(25)18-36-19-32(13-4-5-21-15-24(34)9-11-26(21)32)20-42-29-12-8-23(16-27(29)36)33(41,31(39)40)17-30(35)38/h2,6,8-9,11-12,15-16,22,25,28,37,41H,3-5,7,10,13-14,17-20H2,1H3,(H,39,40)/b6-2+/t22-,25+,28-,32-,33+/m0/s1
• InChIKey: LHIKAJSPOXPDMX-FZJWRLMFSA-N
• XLogP: 4.28
• TPSA: 110.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.14
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid?

The IUPAC name of (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid (CID 156622486) is (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid?

The canonical SMILES for (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid is CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid?

The InChIKey is LHIKAJSPOXPDMX-FZJWRLMFSA-N. The full InChI is InChI=1S/C33H39ClN2O6/c1-35-14-3-2-6-28(37)25-10-7-22(25)18-36-19-32(13-4-5-21-15-24(34)9-11-26(21)32)20-42-29-12-8-23(16-27(29)36)33(41,31(39)40)17-30(35)38/h2,6,8-9,11-12,15-16,22,25,28,37,41H,3-5,7,10,13-14,17-20H2,1H3,(H,39,40)/b6-2+/t22-,25+,28-,32-,33+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid?

(3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid has a molecular weight of 595.14 g/mol, XLogP of 4.28, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid is sourced from PubChem (CID 156622486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).